GENERAL INFO

Title: 000014475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.306930516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3210 0.4683 0.6787 1.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6985 -59.3967 -63.1623 0.5339 5.8139 -2.7885

JOB |

Energies

Energy Value Units
SCF Done: -464.307000201 Eh
Zero-point correction 0.227765 Eh
Thermal correction to Energy 0.240303 Eh
Thermal correction to Enthalpy 0.241247 Eh
Thermal correction to Gibbs Free Energy 0.187194 Eh
Sum of electronic and zero-point Energies -464.079235 Eh
Sum of electronic and thermal Energies -464.066697 Eh
Sum of electronic and thermal Enthalpies -464.065753 Eh
Sum of electronic and thermal Free Energies -464.119806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3328 0.1561 -0.7904 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2650 -57.7254 -64.4708 1.6985 5.3639 0.2972

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